tert-butyl(pyridin-3-ylmethyl)amine

• ChemBase ID: 261236
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: N(C(C)(C)C)Cc1cnccc1
• Canonical SMILES: CC(NCc1cccnc1)(C)C
• InChI: InChI=1S/C10H16N2/c1-10(2,3)12-8-9-5-4-6-11-7-9/h4-7,12H,8H2,1-3H3
• InChIKey: QSDPAWDWCPJGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: tert-butyl(pyridin-3-ylmethyl)amine
• Synonyms: tert-butyl(pyridin-3-ylmethyl)amine; 2-methyl-N-(3-pyridinylmethyl)-2-propanamine

Database IDs

• CAS Number: 97266-25-6
• MDL Number: MFCD00716871
• PubChem SID: 164317146
• PubChem CID: 961528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8036218
• LogD (pH = 7.4): -0.6914865
• Log P: 1.3678819
• Molar Refractivity: 50.9547 cm^3
• Polarizability: 20.189865 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 171°C
• Hydrophobicity(logP): 1.25

Product Information

• Purity: 95%